Mol:FL5FGANI0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 34  0  0  0  0  0  0  0  0999 V2000 
   -1.6850   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6850   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1287   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5724   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5724   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1287    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0161   -1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5402   -0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5402   -0.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0161    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0161   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0963    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6632   -0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2302    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2302    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6632    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0963    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1287   -1.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7970    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1287    0.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6848    0.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6848    1.6055    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.1029    1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2409    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1287    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7970    1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4062   -1.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2722   -1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3728   -0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0872   -1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0423    0.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5424    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
  8 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  31  32 
M  SBL   3  1  33 
M  SMT   3  OCH3 
M  SVB   3 33   -2.0423    0.2978 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  29  30 
M  SBL   2  1  31 
M  SMT   2  OCH3 
M  SVB   2 31   -2.3995   -0.8719 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  27  28 
M  SBL   1  1  29 
M  SMT   1  OCH3 
M  SVB   1 29     0.739   -1.1696 
S  SKP  8 
ID	FL5FGANI0001 
KNApSAcK_ID	C00004933 
NAME	Pratensin B 
CAS_RN	142609-01-6 
FORMULA	C23H24O9 
EXACTMASS	444.14203236599997 
AVERAGEMASS	444.43126 
SMILES	c(c31)(c(O)c(OC)c(c3OC(C(C)CC)=O)OC)C(=O)C(OC)=C(c(c2)ccc(c2)O)O1 
M  END